5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene

C24H33ClN4S4 — CID 160610399

IUPAC5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene
SMILESCC.CC.CSc1nsc(Cc2ccccc2)n1.CSc1nsc(Cl)n1.Cc1ccccc1
InChIInChI=1S/C10H10N2S2.C7H8.C3H3ClN2S2.2C2H6/c1-13-10-11-9(14-12-10)7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-7-3-5-2(4)8-6-3;2*1-2/h2-6H,7H2,1H3;2-6H,1H3;1H3;2*1-2H3
InChIKeyRFLDNSAKLMNCJE-UHFFFAOYSA-N
MW541.28 g/mol
LogP8.81
Rot. Bonds4

About 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene

5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene (PubChem CID 160610399) has the molecular formula C24H33ClN4S4 and a molecular weight of 541.28 g/mol. Its IUPAC name is 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene.

Molecular Properties

Compound Name5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene
PubChem CID160610399
Molecular FormulaC24H33ClN4S4
Molecular Weight541.28 g/mol
Exact Mass540.13
IUPAC Name5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene
SMILESCC.CC.CSc1nsc(Cc2ccccc2)n1.CSc1nsc(Cl)n1.Cc1ccccc1
InChIInChI=1S/C10H10N2S2.C7H8.C3H3ClN2S2.2C2H6/c1-13-10-11-9(14-12-10)7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-7-3-5-2(4)8-6-3;2*1-2/h2-6H,7H2,1H3;2-6H,1H3;1H3;2*1-2H3
InChIKeyRFLDNSAKLMNCJE-UHFFFAOYSA-N
XLogP8.81
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.28
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-benzyl-4-methylbenzene;toluene
CID 144690555
benzylbenzene;propane;toluene
CID 90753545
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843
5-chloro-3-[(3-fluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
CID 75360656
3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole
CID 102943686
ethylbenzene;methylsulfanylmethane;toluene
CID 91366881
5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole
CID 75360653
chloromethane;toluene;dihydrochloride
CID 174689155
2-benzyl-4-chloro-5-fluoro-6-methylpyrimidine
CID 66000630
benzene;ethane;toluene
CID 158929596
toluene;dihydrochloride
CID 66712893
ethane;toluene
CID 91350799

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene?
The IUPAC name of 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene (CID 160610399) is 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene.
What is the SMILES notation for 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene?
The canonical SMILES for 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene is CC.CC.CSc1nsc(Cc2ccccc2)n1.CSc1nsc(Cl)n1.Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene?
The InChIKey is RFLDNSAKLMNCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S2.C7H8.C3H3ClN2S2.2C2H6/c1-13-10-11-9(14-12-10)7-8-5-3-2-4-6-8;1-7-5-3-2-4-6-7;1-7-3-5-2(4)8-6-3;2*1-2/h2-6H,7H2,1H3;2-6H,1H3;1H3;2*1-2H3.
What are the key properties of 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene?
5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene has a molecular weight of 541.28 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-methylsulfanyl-1,2,4-thiadiazole;5-chloro-3-methylsulfanyl-1,2,4-thiadiazole;ethane;toluene is sourced from PubChem (CID 160610399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).